1-(1-benzyl-2-methylpiperidin-4-yl)-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methylguanidine

C24H34FN5 — CID 109457736

IUPAC1-(1-benzyl-2-methylpiperidin-4-yl)-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccc(N(C)C)c(F)c1)NC1CCN(Cc2ccccc2)C(C)C1
InChIInChI=1S/C24H34FN5/c1-18-14-21(12-13-30(18)17-19-8-6-5-7-9-19)28-24(26-2)27-16-20-10-11-23(29(3)4)22(25)15-20/h5-11,15,18,21H,12-14,16-17H2,1-4H3,(H2,26,27,28)
InChIKeyHMWVKLWSCXCRFA-UHFFFAOYSA-N
MW411.57 g/mol
LogP3.61
Rot. Bonds6

About 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methylguanidine

1-(1-benzyl-2-methylpiperidin-4-yl)-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methylguanidine (PubChem CID 109457736) has the molecular formula C24H34FN5 and a molecular weight of 411.57 g/mol. Its IUPAC name is 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(1-benzyl-2-methylpiperidin-4-yl)-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methylguanidine
PubChem CID109457736
Molecular FormulaC24H34FN5
Molecular Weight411.57 g/mol
Exact Mass411.28
IUPAC Name1-(1-benzyl-2-methylpiperidin-4-yl)-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccc(N(C)C)c(F)c1)NC1CCN(Cc2ccccc2)C(C)C1
InChIInChI=1S/C24H34FN5/c1-18-14-21(12-13-30(18)17-19-8-6-5-7-9-19)28-24(26-2)27-16-20-10-11-23(29(3)4)22(25)15-20/h5-11,15,18,21H,12-14,16-17H2,1-4H3,(H2,26,27,28)
InChIKeyHMWVKLWSCXCRFA-UHFFFAOYSA-N
XLogP3.61
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(4-ethoxy-3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 109458785
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine
CID 109458556
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine
CID 109457250
methyl 5-[[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate
CID 109459358
4-[[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 109458016
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109459147
1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 109458664
1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 109457329
4-[[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 109457751
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(dimethylamino)-2-phenylethyl]-2-methylguanidine
CID 109459094
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 109458271
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(1-ethylpiperidin-2-yl)methyl]-2-methylguanidine
CID 109459306

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methylguanidine?
The IUPAC name of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methylguanidine (CID 109457736) is 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methylguanidine is C/N=C(\NCc1ccc(N(C)C)c(F)c1)NC1CCN(Cc2ccccc2)C(C)C1.
What is the InChIKey of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methylguanidine?
The InChIKey is HMWVKLWSCXCRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34FN5/c1-18-14-21(12-13-30(18)17-19-8-6-5-7-9-19)28-24(26-2)27-16-20-10-11-23(29(3)4)22(25)15-20/h5-11,15,18,21H,12-14,16-17H2,1-4H3,(H2,26,27,28).
What are the key properties of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methylguanidine?
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methylguanidine has a molecular weight of 411.57 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methylguanidine is sourced from PubChem (CID 109457736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).